GENERAL INFO

Title: 000019475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -439.598987147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 -0.0939 0.0624 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3215 -52.5899 -62.9950 3.4600 0.1912 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -439.598987959 Eh
Zero-point correction 0.149933 Eh
Thermal correction to Energy 0.158791 Eh
Thermal correction to Enthalpy 0.159735 Eh
Thermal correction to Gibbs Free Energy 0.115936 Eh
Sum of electronic and zero-point Energies -439.449055 Eh
Sum of electronic and thermal Energies -439.440197 Eh
Sum of electronic and thermal Enthalpies -439.439253 Eh
Sum of electronic and thermal Free Energies -439.483052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4504 -0.0875 0.0655 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2342 -52.5613 -62.9939 3.4870 0.2293 -0.0084

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